1-(3-bromophenoxy)propan-2-one

• ChemBase ID: 810707
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(C(=O)C)Oc1cc(ccc1)Br
• Canonical SMILES: CC(=O)COc1cccc(c1)Br
• InChI: InChI=1S/C9H9BrO2/c1-7(11)6-12-9-4-2-3-8(10)5-9/h2-5H,6H2,1H3
• InChIKey: LGUCAJHCWJFEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenoxy)propan-2-one
• IUPAC Traditional name: 1-(3-bromophenoxy)propan-2-one
• Synonyms: 1-(3-BROMOPHENOXY)-2-PROPANONE

Database IDs

• CAS Number: 853402-77-4

CALCULATED PROPERTIES

• Acid pKa: 18.2751
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.391936
• LogD (pH = 7.4): 2.391936
• Log P: 2.391936
• Molar Refractivity: 49.7797 cm^3
• Polarizability: 19.441967 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%